Dataset

Austin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000828 contains the MS2 mass spectrum of Austin with the InChIkey DEMDOYQPCDXCEB-WLEVADLXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1
SMILES C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O
InChI Key DEMDOYQPCDXCEB-WLEVADLXSA-N
Molecular Formula C27H32O9
Exact Mass 500.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000828
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • [(1S,2R,5S,8R,9R,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-8-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000031160796 ZINC
    TTT25XE98E FDA SRS
    DTXSID00893994 EPA CompTox Dashboard
    38353601 PubChem
    70010225 NMRShiftDB
    J152.187J Nikkaji
    AUSTIN CCDC
    The data in this table is sourced from UniChem at EBI.